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CAS 121494-75-5 N-(2-Aminoethyl)naphthalene-1-carboxamide molecular structure lightbox
CAS RN: 121494-75-5

N-(2-Aminoethyl)naphthalene-1-carboxamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251013 25mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINN905134
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121494-75-5 / N-(2-aminoethyl)naphthalene-1-carboxamide

Standard CAS: 121494-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121494-75-5
Multi CAS
No
Molecular Formula
C13H14N2O
Molecular Weight
214.260000
Exact Mass
214.110613
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)NCCN
InChI
InChI=1S/C13H14N2O/c14-8-9-15-13(16)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9,14H2,(H,15,16)
InChIKey
TZAOYMNVPMVLDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.34
TPSA
55.12

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.9
Consensus LogP
1.59
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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